Gaussian 09 GINC-KIMIK2031 CBGUSER 000177802 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.18189999999993 0 1 AuxInfo=1/0/N:13,9,7,16,17,14,15,11,8,12,10,3,1,5,2,6,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3CC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12s16;s7;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32620.inp" -scrdir="/scratch/" chk=000177802.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 2 3 7 4 8 5 9 6 10 6 11 12 13 18 19 14 20 21 22 23 15 24 16 25 17 26 27 28 29 15 30 31 17 32 33 1.3971 1.391 1.5026 1.4194 1.4054 1.3972 1.5025 1.4398 1.4174 1.4195 1.4053 1.4175 1.5223 1.0949 1.0959 1.3914 1.0846 1.0947 1.0907 1.095 1.3975 1.087 1.3914 1.0853 1.3976 1.087 1.0944 1.0949 1.0952 1.3862 1.0857 1.0861 1.3862 1.0859 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 3 1 1 4 1 1 5 2 2 6 3 3 6 4 4 5 1 1 1 13 13 18 2 2 14 3 3 3 21 21 22 4 4 15 5 5 16 6 6 17 7 7 7 27 27 28 8 8 15 10 10 14 11 11 17 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 7 7 4 8 8 5 9 9 6 10 10 6 11 11 5 12 12 13 18 19 18 19 19 14 20 20 21 22 23 22 23 23 15 24 24 16 25 25 17 26 26 27 28 29 28 29 29 15 30 30 14 31 31 17 32 32 16 33 33 120.8621 121.1226 118.0153 119.9442 119.4718 120.584 120.8678 118.031 121.1012 119.1957 116.6685 124.1358 119.9353 119.4748 120.5899 119.1948 124.1457 116.6595 111.969 112.0172 112.0854 109.6998 110.4466 100.023 121.0269 123.7815 115.1724 111.6845 115.7997 110.0387 101.3322 109.0014 108.5381 122.1691 121.118 116.7129 121.0264 123.2985 115.6535 122.1706 121.1156 116.7137 112.4143 110.0066 111.2893 107.9037 107.3832 107.6553 119.5638 120.233 120.2021 119.9878 119.9126 120.0996 119.5715 120.2232 120.2042 119.9821 119.909 120.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3 3 7 7 2 2 7 7 2 2 2 3 3 3 1 1 8 8 1 1 4 4 1 1 9 9 1 1 1 5 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 6 6 4 4 5 5 1 1 1 18 18 18 19 19 19 2 2 20 20 4 4 24 24 5 5 25 25 6 6 26 26 8 8 30 30 11 11 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 2 2 2 2 3 3 3 3 7 7 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 4 8 4 8 5 9 5 9 13 18 19 13 18 19 6 10 6 10 14 20 14 20 6 11 6 11 21 22 23 21 22 23 5 12 5 12 15 24 15 24 4 12 4 12 16 25 16 25 17 26 17 26 27 28 29 27 28 29 27 28 29 15 30 15 30 14 31 14 31 17 32 17 32 16 33 16 33 10 31 10 31 12 33 12 33 0.0088 -179.9954 -179.9785 0.0173 -0.0096 179.9738 179.9781 -0.0386 -89.9928 33.732 145.2431 90.0196 -146.2556 -34.7445 -0.0063 179.9917 179.9979 -0.0041 -179.9873 1.6854 0.0085 -178.3188 0.0079 -179.9879 -179.975 0.0292 -141.7695 -26.4861 97.0325 38.2138 153.4972 -82.9842 0.0046 -179.9946 -179.9932 0.0076 -0.0001 179.9704 179.9978 -0.0317 -0.0054 179.9939 179.9904 -0.0104 -179.9962 1.772 0.008 -178.2237 179.9949 -0.0286 -0.0043 179.9722 -57.5275 -177.7976 62.9745 177.4565 57.1865 -62.0414 68.1402 -52.1298 -171.3577 -0.0085 -179.6303 178.4553 -1.1665 0.0 179.9085 -179.9717 -0.0632 0.0095 -179.6143 178.3699 -1.2538 0.0217 179.9117 -179.9558 -0.0657 0.0043 -179.9041 179.6262 -0.2821 -0.0239 -179.9138 179.5999 -0.29 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 190 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8443 LenP2D= 28354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.89D-05 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00362 0.00827 0.01350 0.01606 0.01626 0.01780 0.01828 0.01862 0.01969 0.01976 0.02004 0.02028 0.02057 0.02092 0.02113 0.02143 0.02175 0.02189 0.02196 0.02201 0.02211 0.02241 0.02243 0.04114 0.05336 0.05564 0.05622 0.06927 0.07309 0.09484 0.12873 0.14689 0.15657 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16031 0.16058 0.16083 0.16115 0.16288 0.21725 0.22000 0.22004 0.22499 0.22614 0.24546 0.24830 0.24985 0.24991 0.26721 0.27936 0.29816 0.32134 0.32306 0.33983 0.34111 0.34220 0.34255 0.34264 0.34306 0.34452 0.34950 0.35163 0.35234 0.35265 0.35280 0.35302 0.35328 0.35481 0.35595 0.37293 0.38935 0.39965 0.40473 0.40877 0.43316 0.43484 0.43872 0.45483 0.45547 0.45960 0.46412 0.46983 0.47398 0.49056 0.49700 0.62320 RFO step: Lambda=-1.48057316D-07. 1 2 3 0.00132965 0.00000190 0.00000000 0.00000185 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.76903 2.64262 2.88589 2.72723 2.70954 2.76384 2.87639 2.76541 2.70032 2.72350 2.70756 2.70054 2.93460 2.08765 2.08487 2.64536 2.06583 2.09099 2.07630 2.09221 2.64566 2.06665 2.64586 2.06613 2.64652 2.06674 2.08850 2.08972 2.08778 2.68594 2.07042 2.07010 2.68640 2.07051 2.07020 2.09456 2.06987 2.11861 2.10406 2.11656 2.06247 2.10015 2.13426 2.04874 2.08191 2.07343 2.12784 2.10595 2.10901 2.06815 2.07862 2.13347 2.07107 1.97102 1.91974 1.92596 1.90587 1.90313 1.83292 2.12669 2.08945 2.06702 1.93255 1.96897 1.94505 1.86804 1.86631 1.87805 2.12534 2.09152 2.06631 2.12372 2.08683 2.07262 2.12419 2.09291 2.06609 1.93460 1.93754 1.93959 1.88715 1.87429 1.88839 2.09046 2.09570 2.09702 2.08786 2.09690 2.09841 2.08948 2.09732 2.09638 2.08975 2.09567 2.09777 0.03951 -3.08743 -3.12025 0.03600 -0.04506 3.08703 3.11521 -0.03588 -1.52230 0.61167 2.62591 1.60087 -2.54835 -0.53411 -0.00142 3.13993 3.12596 -0.01588 3.14005 0.00560 0.01278 -3.12167 0.01324 -3.11506 -3.11931 0.03557 -2.15153 -0.05840 2.05659 0.98083 3.07396 -1.09423 -0.02988 3.11917 3.11197 -0.02217 0.00826 -3.13858 -3.13359 0.00276 0.02470 -3.12408 -3.12988 0.00453 3.12543 -0.01157 -0.00315 -3.14016 3.13138 -0.01275 -0.00279 3.13627 -1.06633 3.11915 1.01654 3.07513 0.97743 -1.12518 1.08139 -1.01632 -3.11893 -0.00142 -3.14103 3.13311 -0.00649 0.00324 3.13986 -3.13318 0.00344 -0.00014 -3.13986 3.13690 -0.00282 -0.00052 3.14028 -3.13961 0.00119 -0.00675 3.13982 3.13286 -0.00376 0.00202 -3.13879 -3.14146 0.00092 0.00006 -0.00008 0.00005 -0.00005 0.00003 0.00002 0.00003 0.00002 0.00000 -0.00007 -0.00001 0.00000 0.00004 -0.00007 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00009 -0.00010 -0.00003 0.00005 -0.00002 0.00001 -0.00008 0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 -0.00006 0.00006 0.00005 0.00005 0.00001 0.00006 0.00012 0.00004 0.00005 0.00000 0.00004 0.00008 -0.00001 -0.00001 -0.00004 0.00001 -0.00010 0.00003 0.00008 -0.00002 -0.00001 -0.00004 0.00005 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00004 0.00001 0.00001 0.00005 0.00001 0.00001 0.00003 0.00005 -0.00008 -0.00002 0.00004 -0.00003 0.00000 -0.00008 0.00008 -0.00003 -0.00002 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00000 -0.00005 -0.00006 -0.00007 0.00004 0.00017 0.00004 -0.00012 0.00008 0.00016 -0.00024 0.00003 0.00009 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00004 -0.00011 0.00007 0.00004 -0.00004 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00003 -0.00001 0.00003 0.00014 0.00001 0.00013 -0.00033 0.00008 -0.00031 0.00010 0.00070 0.00056 0.00070 0.00069 0.00055 0.00069 0.00020 0.00005 0.00009 -0.00006 -0.00009 -0.00010 0.00003 0.00002 0.00040 0.00070 0.00001 0.00031 -0.00433 -0.00427 -0.00443 -0.00393 -0.00387 -0.00403 -0.00012 -0.00016 0.00003 -0.00001 0.00006 0.00006 -0.00009 -0.00009 -0.00017 -0.00013 -0.00046 -0.00042 0.00002 0.00017 0.00031 0.00046 0.00028 0.00019 0.00024 0.00015 0.00038 0.00035 0.00033 0.00050 0.00047 0.00046 0.00032 0.00029 0.00027 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00016 -0.00016 0.00006 -0.00006 0.00015 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00018 -0.00006 -0.00018 -0.00005 -0.00001 -0.00002 0.00011 -0.00012 -0.00001 0.00000 0.00005 -0.00004 -0.00003 -0.00014 -0.00002 -0.00003 0.00005 -0.00013 -0.00005 -0.00003 -0.00004 -0.00002 -0.00004 -0.00005 -0.00004 -0.00001 -0.00003 -0.00005 -0.00003 0.00000 -0.00005 -0.00005 -0.00004 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 0.00001 0.00009 -0.00009 -0.00003 0.00002 0.00001 0.00001 -0.00010 0.00009 0.00005 -0.00001 -0.00004 -0.00001 -0.00003 0.00005 0.00002 -0.00001 -0.00001 -0.00012 0.00011 0.00005 -0.00001 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00004 -0.00004 0.00000 -0.00006 0.00011 -0.00005 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 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0.00052 -0.00063 -0.00080 -0.00047 -0.00064 0.00050 0.00057 0.00034 0.00041 0.00029 0.00051 0.00048 0.00069 0.00126 0.00125 0.00123 0.00133 0.00133 0.00130 0.00120 0.00119 0.00117 0.00014 0.00020 0.00001 0.00007 0.00003 0.00010 -0.00012 -0.00005 0.00016 0.00006 0.00009 0.00000 0.00002 0.00012 -0.00019 -0.00009 -0.00032 -0.00039 -0.00038 -0.00046 -0.00034 -0.00044 -0.00025 -0.00035 2.76909 2.64254 2.88606 2.72716 2.70958 2.76384 2.87650 2.76550 2.70033 2.72340 2.70754 2.70055 2.93473 2.08752 2.08481 2.64529 2.06580 2.09087 2.07630 2.09225 2.64561 2.06663 2.64578 2.06613 2.64649 2.06672 2.08847 2.08968 2.08776 2.68592 2.07039 2.07008 2.68640 2.07048 2.07018 2.09459 2.07001 2.11843 2.10401 2.11662 2.06245 2.10016 2.13408 2.04891 2.08193 2.07340 2.12785 2.10594 2.10898 2.06819 2.07863 2.13351 2.07102 1.97089 1.91979 1.92595 1.90579 1.90318 1.83305 2.12673 2.08935 2.06709 1.93276 1.96869 1.94508 1.86807 1.86640 1.87800 2.12538 2.09149 2.06631 2.12373 2.08672 2.07272 2.12422 2.09288 2.06609 1.93460 1.93749 1.93955 1.88719 1.87428 1.88846 2.09044 2.09576 2.09699 2.08785 2.09696 2.09836 2.08946 2.09735 2.09638 2.08975 2.09572 2.09772 0.03933 -3.08735 -3.12020 0.03630 -0.04482 3.08741 3.11522 -0.03573 -1.52123 0.61258 2.62700 1.60216 -2.54721 -0.53279 -0.00171 3.13957 3.12543 -0.01647 3.14013 0.00582 0.01310 -3.12121 0.01340 -3.11507 -3.11928 0.03543 -2.15513 -0.06201 2.05273 0.97737 3.07049 -1.09796 -0.02920 3.12004 3.11272 -0.02124 0.00869 -3.13799 -3.13322 0.00328 0.02407 -3.12488 -3.13034 0.00389 3.12593 -0.01100 -0.00281 -3.13975 3.13168 -0.01224 -0.00231 3.13696 -1.06507 3.12040 1.01777 3.07647 0.97875 -1.12388 1.08258 -1.01513 -3.11776 -0.00129 -3.14082 3.13312 -0.00642 0.00326 3.13996 -3.13331 0.00339 0.00001 -3.13979 3.13699 -0.00282 -0.00050 3.14040 -3.13981 0.00110 -0.00706 3.13943 3.13247 -0.00422 0.00168 -3.13923 3.14148 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000021 0.006255 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.855210e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 2 3 7 4 8 5 9 6 10 6 11 12 13 18 19 14 20 21 22 23 15 24 16 25 17 26 27 28 29 15 30 31 17 32 33 1.4653 1.3984 1.5271 1.4432 1.4338 1.4626 1.5221 1.4634 1.4289 1.4412 1.4328 1.4291 1.5529 1.1047 1.1033 1.3999 1.0932 1.1065 1.0987 1.1072 1.4 1.0936 1.4001 1.0933 1.4005 1.0937 1.1052 1.1058 1.1048 1.4213 1.0956 1.0955 1.4216 1.0957 1.0955 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 3 1 1 4 1 1 5 2 2 6 3 3 6 4 4 5 1 1 1 13 13 18 2 2 14 3 3 3 21 21 22 4 4 15 5 5 16 6 6 17 7 7 7 27 27 28 8 8 15 10 10 14 11 11 17 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 7 7 4 8 8 5 9 9 6 10 10 6 11 11 5 12 12 13 18 19 18 19 19 14 20 20 21 22 23 22 23 23 15 24 24 16 25 25 17 26 26 27 28 29 28 29 29 15 30 30 14 31 31 17 32 32 16 33 33 120.0092 118.595 121.3874 120.5539 121.2701 118.1709 120.3298 122.2842 117.3839 119.2848 118.7991 121.9162 120.6621 120.8376 118.496 119.0961 122.2388 118.6637 112.9309 109.9929 110.3493 109.1984 109.041 105.0186 121.8506 119.7164 118.4318 110.7271 112.8139 111.443 107.0307 106.9316 107.6046 121.7731 119.8352 118.3911 121.6805 119.5666 118.7524 121.7071 119.9146 118.3781 110.8445 111.0128 111.1304 108.126 107.3887 108.1968 119.7745 120.075 120.1504 119.6256 120.1437 120.2301 119.7184 120.1679 120.1137 119.7338 120.073 120.1932 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3 3 7 7 2 2 7 7 2 2 2 3 3 3 1 1 8 8 1 1 4 4 1 1 9 9 1 1 1 5 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 6 6 4 4 5 5 1 1 1 18 18 18 19 19 19 2 2 20 20 4 4 24 24 5 5 25 25 6 6 26 26 8 8 30 30 11 11 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 2 2 2 2 3 3 3 3 7 7 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 4 8 4 8 5 9 5 9 13 18 19 13 18 19 6 10 6 10 14 20 14 20 6 11 6 11 21 22 23 21 22 23 5 12 5 12 15 24 15 24 4 12 4 12 16 25 16 25 17 26 17 26 27 28 29 27 28 29 27 28 29 15 30 15 30 14 31 14 31 17 32 17 32 16 33 16 33 10 31 10 31 12 33 12 2.2635 -176.8964 -178.7773 2.0627 -2.582 176.8739 178.4886 -2.0556 -87.2214 35.0463 150.4534 91.7228 -146.0096 -30.6025 -0.0812 179.9047 179.1043 -0.9098 179.9116 0.3209 0.7322 -178.8584 0.7586 -178.48 -178.7233 2.0381 -123.2737 -3.346 117.8341 56.1974 176.125 -62.6949 -1.712 178.7152 178.3025 -1.2703 0.4731 -179.8275 -179.5414 0.158 1.4151 -178.9967 -179.3288 0.2594 179.0741 -0.6629 -0.1807 -179.9177 179.415 -0.7306 -0.1596 179.6948 -61.0961 178.7141 58.2435 176.1921 56.0024 -64.4682 61.9589 -58.2308 -178.7014 -0.0816 -179.9676 179.5141 -0.3719 0.1854 179.9006 -179.5182 0.197 -0.0083 -179.9004 179.7309 -0.1613 -0.03 179.925 -179.8866 0.0684 -0.3865 179.8985 179.4994 -0.2155 0.1156 -179.8393 180.0079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.18189999999993 AuxInfo=1/0/N:13,9,7,16,17,14,15,11,8,12,10,3,1,5,2,6,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3CC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12s16;s7;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.397141 0.000000 1.391031 2.425049 0.000000 2.438526 1.419389 2.819429 0.000000 2.425198 2.824591 1.397232 2.466148 0.000000 2.819499 2.466077 2.438578 1.439823 1.419485 0.000000 1.502570 2.525837 2.481164 3.826071 3.781066 4.321398 0.000000 2.420603 1.405415 3.700943 2.453527 4.229729 3.759332 2.865920 0.000000 2.481318 3.781026 1.502514 4.321282 2.525601 3.825934 2.802904 4.899590 0.000000 3.703402 2.414422 4.234478 1.417352 3.793414 2.524346 4.939350 2.771192 5.734991 0.000000 3.700993 4.229635 2.420638 3.759354 1.405322 2.453602 4.899456 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3.460997 5.949351 4.695259 6.295129 3.433748 7.749741 2.168038 7.162616 5.023818 6.806962 2.188157 1.095450 7.363803 6.406320 5.987793 7.251755 4.325114 8.244182 8.110872 8.302362 2.470177 8.114905 4.423445 7.389712 7.593881 6.110733 2.523167 0.000000 5.921900 6.237095 4.685399 5.415570 3.464278 3.952352 7.236358 7.644423 4.909144 6.300922 2.168567 3.433561 7.952962 8.270074 7.676555 1.095665 2.187305 7.999673 7.241805 8.383771 4.609654 6.002980 4.680040 6.079954 2.476691 4.324705 7.484917 8.946605 8.208363 9.365448 8.420157 0.000000 6.245532 5.954141 5.415272 4.698785 3.952865 3.460475 7.751951 7.165087 6.256006 5.025381 3.433484 2.167738 8.508665 7.364770 6.407149 2.188026 1.095505 8.296798 8.061880 8.120530 6.166842 7.313967 6.238727 4.421980 4.328360 2.469290 8.267393 9.582914 8.472865 8.421288 6.891923 2.522244 0.000000 0.6334568 0.4568736 0.2725796 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8418 LenP2D= 28169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.37D-05 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -656.216360486709 -656.330017553613 -0.113657066904 -656.499896988864 -0.169879435251 -656.496630495533 0.003266493331 -656.508797880610 -0.012167385077 -656.509550141797 -0.000752261187 -656.509569411378 -0.000019269581 -656.509574741361 -0.000005329983 -656.509419215276 0.000155526085 -656.509418830824 0.000000384452 -656.509419583078 -0.000000752254 -656.509419688494 -0.000000105415 -656.509419700420 -0.000000011926 -656.509419700881 -0.000000000461 -656.509419700973 -0.000000000092 -656.509419700996 -0.000000000023 -656.509419700984 0.000000000011 -656.509419701 17 6.541473689201e+02 -3.776642436432e+03 1.339515866271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.60010123e-02 3.25980191e-01 -2.14466922e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016306441 0.037234585 -0.008496244 0.009263218 -0.008851504 -0.000478076 0.035435450 0.030039358 0.000835776 0.004849322 -0.014837670 0.001720605 -0.012420156 -0.003243675 0.001704326 -0.010690181 -0.011325064 0.000895925 0.007885398 0.002332500 -0.012861936 0.021383494 -0.013680580 0.002402699 -0.011663074 0.007642398 0.007733041 -0.003603613 -0.009897871 0.000820600 -0.023952127 -0.001659244 -0.000896728 -0.001193915 -0.010266326 0.000877309 0.007487594 0.005046376 0.004622731 0.014858749 0.012800206 -0.001430417 -0.015859933 -0.017379432 0.001701886 -0.008089598 0.018419510 -0.001403560 0.006691459 -0.022603337 0.001855508 0.007610225 -0.007195625 0.000634338 -0.007390480 0.004010712 0.001114252 -0.001794121 0.008841972 -0.001192365 -0.010173535 -0.001316517 -0.000708669 0.009361587 -0.000795052 -0.002557532 -0.003978223 0.005076171 -0.006167679 -0.006314237 -0.002444749 0.000449504 0.004937511 0.006414545 -0.000252268 0.004573500 -0.004943026 0.000169631 -0.005849927 0.001631726 0.003071515 0.004975304 0.006213895 0.001204369 0.002370286 -0.004852618 0.003707657 0.006780662 -0.000802811 -0.000259750 0.000887523 -0.006484141 0.000431531 -0.006372747 0.002276894 0.000116285 -0.003698974 -0.005401603 0.000635736 0.037234585 0.009891323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -656.529782714947 -656.529837598587 -0.000054883640 -656.529776120467 0.000061478120 -656.529776074779 0.000000045688 -656.529776354848 -0.000000280069 -656.529776444530 -0.000000089682 -656.529776470129 -0.000000025599 -656.529776470640 -0.000000000511 -656.529776470737 -0.000000000097 -656.529776470730 0.000000000006 -656.529776470723 0.000000000007 -656.529776471 11 6.529749556263e+02 -3.737794137781e+03 1.320764755856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.913722 -9.913523 -9.913297 -9.912593 -9.911728 -9.910365 -9.903447 -9.903263 -9.903145 -9.902969 -9.902113 -9.901902 -9.900824 -9.900502 -9.897665 -9.890742 -9.885737 -0.799520 -0.766919 -0.745180 -0.705513 -0.697758 -0.674937 -0.656009 -0.648645 -0.618117 -0.573735 -0.564776 -0.540248 -0.529646 -0.516759 -0.477824 -0.463907 -0.431633 -0.423103 -0.421007 -0.405204 -0.387629 -0.382557 -0.373641 -0.372436 -0.370187 -0.364791 -0.348392 -0.343792 -0.336009 -0.333152 -0.322703 -0.313855 -0.312738 -0.310289 -0.296071 -0.281723 -0.272541 -0.263287 -0.248852 -0.230026 -0.199434 -0.185393 -0.065014 -0.060967 -0.026319 0.000285 0.033460 0.080355 0.087801 0.094694 0.097582 0.109552 0.116462 0.121617 0.128009 0.132450 0.135642 0.144009 0.145117 0.151356 0.155407 0.163489 0.171872 0.178602 0.185923 0.193673 0.203317 0.208813 0.214390 0.217563 0.229731 0.232807 0.239627 0.245583 0.257885 0.264396 0.270262 0.272482 0.276983 0.279975 0.288061 0.296595 0.307763 0.316073 0.323905 0.326464 0.335303 0.340235 0.344670 0.352512 0.360375 0.364944 0.375377 0.377578 0.379147 0.381258 0.384764 0.385576 0.393491 0.397983 0.413401 0.420830 0.423092 0.428358 0.430633 0.438924 0.441886 0.447580 0.461921 0.480068 0.483879 0.494945 0.500774 0.521466 0.544481 0.549860 0.556623 0.565325 0.569281 0.584865 0.613885 0.619708 0.627381 0.646269 0.651722 0.654159 0.668612 0.678305 0.694004 0.733015 0.746624 0.829452 0.842934 0.871177 0.879447 0.909527 0.946514 0.954260 0.968393 0.974865 0.985186 0.995064 1.006688 1.018162 1.022034 1.037339 1.059517 1.068085 1.091677 1.111523 1.125570 1.132239 1.154712 1.167806 1.179216 1.200981 1.217611 1.219815 1.247566 1.255849 1.277613 1.308588 1.330544 1.392046 1.414738 1.435369 1.460829 1.524816 22.274067 22.464138 22.509000 22.570019 22.589865 22.597391 22.623890 22.636747 22.648211 22.666798 22.685467 22.702502 22.730962 22.768032 22.783011 22.805723 22.852064 15.953803 15.952212 15.953548 15.954699 15.953149 15.954352 15.954979 15.954957 15.955393 15.955371 15.954064 15.954080 15.953898 15.953937 15.956915 15.955294 15.957556 1.462367 1.489412 1.471158 1.529225 1.497432 1.530654 1.599045 1.630746 1.489250 1.380667 1.513137 1.521863 1.449016 1.443823 1.007745 1.413484 1.248589 1.282779 1.268611 1.095451 1.223144 1.096294 1.210355 1.304510 1.241748 1.210754 1.067116 1.268408 1.155012 1.182742 1.299764 1.189072 1.183005 1.288717 1.161089 1.510340 1.510775 1.093253 1.118455 1.159727 1.218077 1.242458 1.422266 1.370371 1.408014 1.485566 1.584326 1.193769 1.438254 1.232490 1.233190 1.119953 1.115657 1.116226 1.268268 0.976733 1.089384 1.197623 1.065585 1.132707 1.449949 0.952499 1.343992 1.423160 1.064258 1.292015 1.289151 1.485544 1.298735 1.008348 1.064184 1.159822 1.396816 1.303940 1.278631 1.633260 1.345754 1.218503 1.633340 1.381639 1.395059 1.368289 1.916134 1.734746 1.351283 1.270717 1.633631 1.575798 1.831315 1.504956 1.533159 1.531902 1.858045 2.008677 1.850463 1.942302 1.791686 2.265511 1.584859 1.544001 1.588209 2.093755 2.022749 2.227787 2.100390 1.763287 2.089828 2.053411 1.645828 1.867261 1.973887 1.921643 1.713137 2.268826 2.054460 1.815580 1.895871 2.265392 2.265264 2.364941 2.578240 2.673709 2.069939 2.461371 1.815967 2.551457 1.909909 3.019935 2.713165 2.995604 2.398668 2.393289 2.274376 2.548744 2.557278 2.877075 2.983472 2.896902 2.881514 2.965081 2.959963 2.892911 2.905416 2.826619 2.893520 2.953808 2.654240 2.610458 2.609431 2.638229 2.667436 2.637242 2.716241 2.644321 2.619207 2.866135 2.909265 2.896992 2.813155 2.936407 2.898185 2.974199 3.203964 2.775484 2.846739 2.785858 2.870121 2.891595 57.412666 57.405937 57.411363 57.402197 57.405898 57.399778 57.410029 57.406253 57.397322 57.388881 57.399423 57.406757 57.402559 57.399100 57.384009 57.390158 57.389291 6.529749556263D+02 PT2582.600S 2017-09-14T12:35:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.124978 0.272788 0.015327 0.252413 0.303107 0.222859 -0.619609 -0.422314 -0.878798 -0.422825 -0.421981 -0.410401 -0.701334 -0.292929 -0.263499 -0.283390 -0.264778 0.228965 0.249910 0.247191 0.229665 0.256942 0.247000 0.233133 0.247947 0.233296 0.226291 0.220526 0.235641 0.234513 0.232452 0.234339 0.232577 0.00000 -9.91036 -9.90345 -9.90326 -9.90314 -9.90297 -9.90211 -9.90190 -9.90082 -9.90050 -9.89767 -9.89074 -9.88574 -0.79952 -0.76692 -0.74518 -0.70551 -0.69776 -0.67494 -0.65601 -0.64865 -0.61812 -0.57374 -0.56478 -0.54025 -0.52965 -0.51676 -0.47782 -0.46391 -0.43163 -0.42310 -0.42101 -0.40520 -0.38763 -0.38256 -0.37364 -0.37244 -0.37019 -0.36479 -0.34839 -0.34379 -0.33601 -0.33315 -0.32270 -0.31386 -0.31274 -0.31029 -0.29607 -0.28172 -0.27254 -0.26329 -0.24885 -0.23003 -0.19943 -0.18539 -0.06501 -0.06097 -0.02632 0.00029 0.03346 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67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.17439 0.81377 0.74810 0.45913 0.91553 0.89228 0.76783 0.01915 -0.13685 0.21383 1.17435 0.81374 0.74996 0.48963 0.91767 0.91108 0.77361 -0.15891 -0.16362 0.21475 1.17438 0.81378 0.74771 0.45383 0.91977 0.88777 0.76913 0.06526 -0.10459 0.23097 1.17433 0.81373 0.74996 0.47643 0.91237 0.91929 0.77611 -0.09054 -0.13681 0.21287 1.17434 0.81375 0.74981 0.48606 0.91806 0.91368 0.77493 -0.07845 -0.26437 0.21015 1.17433 0.81373 0.75028 0.47999 0.91503 0.91783 0.77536 -0.07156 -0.14662 0.21645 1.17423 0.81418 0.71721 0.70288 0.90190 0.89886 0.87897 0.19277 0.17755 0.12232 1.17436 0.81397 0.75046 0.56023 0.92167 0.93648 0.76119 0.09558 0.12950 0.26010 1.17417 0.81426 0.71926 0.74613 0.93368 0.88277 0.92065 0.27343 0.17946 0.22195 1.17435 0.81398 0.75039 0.55070 0.93477 0.92410 0.76136 0.11623 0.11323 0.24862 1.17436 0.81397 0.75009 0.56717 0.91512 0.94465 0.75986 0.03554 0.18101 0.26310 1.17435 0.81398 0.75069 0.54634 0.92262 0.93674 0.76063 0.04827 0.17663 0.24978 1.17427 0.81435 0.72523 0.69090 0.91379 0.91545 0.86838 0.21949 0.22847 0.14113 1.17440 0.81409 0.75269 0.54374 0.93611 0.91742 0.75541 0.14483 -0.00076 0.24705 1.17440 0.81410 0.75257 0.53879 0.91852 0.93310 0.75722 -0.00187 0.13539 0.24757 1.17440 0.81410 0.75307 0.54308 0.93957 0.91460 0.75395 0.14494 -0.01113 0.24494 1.17440 0.81410 0.75268 0.53752 0.92898 0.92289 0.75665 0.06659 0.06692 0.24821 0.51624 0.26511 0.51690 0.25875 0.51932 0.24130 0.50852 0.25558 0.51507 0.24222 0.50806 0.25573 0.52005 0.25438 0.51960 0.22781 0.52000 0.25473 0.51094 0.26476 0.51142 0.27094 0.51101 0.25418 0.51655 0.25660 0.51639 0.25515 0.51649 0.25677 0.51639 0.25558 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.132835 0.277738 0.042000 0.192241 0.302037 0.175176 -0.580882 -0.403529 -0.865742 -0.387740 -0.404871 -0.380023 -0.691451 -0.284992 -0.269802 -0.271520 -0.268943 0.218657 0.224349 0.239382 0.235904 0.242706 0.236209 0.225567 0.252593 0.225266 0.224299 0.217648 0.234810 0.226846 0.228458 0.226740 0.228034 0.00000 5.74487922e-02 3.04150199e-01 1.59466935e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1460 0.7731 0.0405 0.7878 -89.1001 -87.5622 -107.4870 0.2150 -0.4301 -1.4757 5.6163 7.1543 -12.7706 0.2150 -0.4301 -1.4757 -15.9153 -42.2147 -2.8272 -5.5691 -13.2843 -0.9648 -1.4232 -1.1826 0.3456 -0.5907 -2786.7049 -2163.1988 -204.6672 -59.1345 -41.1790 -57.3845 -20.3120 -29.4953 -0.7760 -819.0757 -604.9093 -441.5333 -11.8312 -11.6742 -13.6673 0 -656.5297765 4.051E-9 3.017E-5 4.1756036,5.3190132,-9.4946168,0.1598245,-0.3197925,-1.0971313 C01 [X(C17H16)] 0.0574488 0.3041502 0.0159467 @ -0.000091107 -0.000004724 0.000028675 -0.000033240 -0.000069547 -0.000010772 0.000061858 -0.000028368 -0.000000742 0.000046370 0.000045618 -0.000007872 -0.000001749 -0.000083964 0.000003159 -0.000029652 0.000065914 -0.000002990 0.000046031 0.000046513 -0.000116689 0.000035463 -0.000064116 0.000004760 -0.000021211 0.000046432 0.000033063 0.000027764 -0.000007020 -0.000005551 -0.000032837 -0.000019977 0.000009100 -0.000029658 0.000015726 0.000003847 0.000035347 0.000005503 0.000067823 -0.000012540 0.000019636 -0.000014569 -0.000032604 -0.000000019 0.000007353 0.000017519 0.000030747 0.000004437 0.000015058 0.000000773 -0.000011191 -0.000048747 0.000025543 0.000034715 0.000006989 -0.000010174 0.000027382 -0.000017681 -0.000024503 0.000012944 0.000024434 -0.000000384 -0.000026211 0.000014122 -0.000014991 -0.000003875 0.000032343 0.000018755 -0.000001610 -0.000006401 0.000007093 -0.000017527 0.000016979 0.000003151 -0.000000307 -0.000007411 0.000014620 0.000008661 0.000016277 -0.000017966 -0.000002791 -0.000012162 -0.000017260 -0.000002396 0.000000218 -0.000002692 -0.000012132 -0.000020048 -0.000017174 0.000012073 -0.000003024 0.000006709 -0.000016699 0.000010252 0.000003002 -0.000008404 -0.000006953 0.000027144 0.000004334 204.18189999999993 AuxInfo=1/0/N:13,9,7,16,17,14,15,11,8,12,10,3,1,5,2,6,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3CC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12s16;s7;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000177802 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.18189999999993 0 1 AuxInfo=1/0/N:13,9,7,16,17,14,15,11,8,12,10,3,1,5,2,6,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3CC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12s16;s7;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27266.inp" -scrdir="/scratch/" chk=000177802-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000177802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000450 0.000087 0.084165 0.024314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.642421e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1107.5246614132 202 472 202 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.18189999999993 AuxInfo=1/0/N:13,9,7,16,17,14,15,11,8,12,10,3,1,5,2,6,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3CC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12s16;s7;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.465311 0.000000 1.398414 2.480398 0.000000 2.525858 1.443189 2.898934 0.000000 2.481987 2.870404 1.462559 2.503953 0.000000 2.903935 2.508076 2.523108 1.463394 1.441212 0.000000 1.527148 2.573200 2.551914 3.906249 3.896427 4.430495 0.000000 2.526683 1.433824 3.793969 2.468294 4.303704 3.807287 2.943110 0.000000 2.558558 3.898130 1.522121 4.419332 2.550256 3.887182 3.007186 5.083268 0.000000 3.820276 2.472167 4.326932 1.428947 3.825601 2.528727 5.044184 2.808578 5.847589 0.000000 3.790448 4.303122 2.517992 3.806044 1.432777 2.469878 5.069448 5.736303 2.900012 4.997862 0.000000 4.331773 3.831767 3.815926 2.532773 2.468836 1.429065 5.858476 5.000680 5.017156 2.981304 2.810275 0.000000 2.567444 3.398707 3.428682 4.690696 4.720989 5.247554 1.552925 3.524712 3.668244 5.726676 5.823996 6.641900 0.000000 3.816333 2.476664 4.956468 2.855132 5.167892 4.318447 4.341727 1.399866 6.345601 2.438771 6.565323 5.229111 4.819747 0.000000 4.327664 2.862366 5.173880 2.471592 4.975178 3.815600 5.229935 2.440476 6.671586 1.400023 6.253554 4.381317 5.793059 1.421337 0.000000 4.955336 5.170226 3.808207 4.319921 2.473924 2.856687 6.337243 6.567036 4.298638 5.228584 1.400127 2.440714 7.086600 7.174530 6.595373 0.000000 5.174849 4.979087 4.319789 3.818194 2.857366 2.471300 6.672476 6.255439 5.191998 4.381604 2.440220 1.400480 7.441820 6.595589 5.781599 1.421580 0.000000 2.169396 2.708920 3.389940 4.116960 4.602307 4.897923 1.104738 2.604011 3.989307 5.045097 5.858809 6.303820 2.181816 3.920258 4.981951 7.055166 7.246483 0.000000 2.172825 3.444420 2.708203 4.655100 4.139878 4.934108 1.103265 3.953337 2.639688 5.885879 5.102470 6.327248 2.178686 5.343099 6.178821 6.444010 6.971720 1.751945 0.000000 2.753064 2.192011 4.142345 3.463419 4.948126 4.694381 2.553527 1.093192 5.206010 3.901524 6.363971 5.972612 2.974542 2.147533 3.422696 7.333628 7.165186 1.968707 3.560158 0.000000 3.300033 4.527722 2.175628 4.888257 2.819891 4.188356 3.806825 5.744739 1.106502 6.288813 2.817938 5.161170 4.113133 6.954101 7.190043 4.134233 5.152809 4.863261 3.544199 5.914056 0.000000 2.701139 4.159195 2.195671 4.978329 3.493653 4.711770 2.540733 5.117681 1.098731 6.378099 3.992028 5.949480 3.046093 6.471653 7.016454 5.391776 6.238186 3.534144 1.938785 5.005990 1.773049 0.000000 3.278180 4.544305 2.185128 4.934861 2.877231 4.245220 3.731917 5.762624 1.107150 6.346708 2.888449 5.226603 4.610536 6.989406 7.241576 4.206868 5.224288 4.575511 3.164115 5.917850 1.778674 1.780118 0.000000 4.709613 3.466794 4.985528 2.189258 4.191814 2.762334 6.030314 3.902002 6.477613 1.093626 5.138293 2.646979 6.715215 3.421648 2.147585 5.069832 3.986428 6.088862 6.817780 4.994778 6.828596 7.129369 6.898260 0.000000 4.130593 4.941079 2.739033 4.688961 2.189569 3.463032 5.176704 6.358395 2.499378 5.966682 1.093346 3.903506 5.868366 7.327158 7.159675 2.151393 3.425040 6.057719 5.003443 6.845773 2.238301 3.572135 2.300853 6.186811 0.000000 4.993706 4.201711 4.707321 2.770373 3.464363 2.190261 6.496701 5.144122 6.007339 2.651775 3.903723 1.093672 7.256133 5.073696 3.989589 3.423124 2.147889 6.812428 7.071189 6.194425 6.187261 6.885768 6.249990 1.953630 4.996828 0.000000 2.845757 3.857752 3.270783 4.956614 4.518843 5.241665 2.203276 4.279584 3.215316 6.099201 5.428426 6.572621 1.105187 5.557042 6.361229 6.706725 7.206307 3.104720 2.541626 3.917473 3.395167 2.616278 4.243719 6.996984 5.346996 7.285575 0.000000 3.524357 4.344592 4.387183 5.701730 5.745116 6.306533 2.205899 4.255471 4.418234 6.683795 6.808822 7.713802 1.105831 5.505998 6.616565 8.108578 8.508841 2.509666 2.520496 3.481736 4.885993 3.596148 5.270151 7.705923 6.765182 8.320799 1.790178 0.000000 2.828011 3.185894 3.846141 4.421224 4.930191 5.181290 2.206618 3.038246 4.398049 5.252907 6.134059 6.522476 1.104809 4.165271 5.163811 7.280898 7.450023 2.565245 3.104816 2.525904 4.759067 3.961799 5.389852 6.249903 6.341068 7.002618 1.780968 1.790673 0.000000 4.692881 3.465801 5.923342 3.950732 6.234736 5.414017 4.954006 2.167302 7.248081 3.432179 7.642441 6.301423 5.290845 1.095617 2.187439 8.269950 7.676810 4.368524 5.958622 2.469441 7.876933 7.262916 7.910447 4.324177 8.376728 6.083854 6.130736 5.810629 4.560067 0.000000 5.423113 3.957812 6.244087 3.460998 5.949351 4.695259 6.295129 3.433747 7.749742 2.168038 7.162617 5.023818 6.806962 2.188157 1.095450 7.363803 6.406321 5.987793 7.251755 4.325113 8.244182 8.110872 8.302362 2.470177 8.114905 4.423446 7.389712 7.593881 6.110733 2.523167 0.000000 5.921901 6.237094 4.685399 5.415570 3.464278 3.952352 7.236358 7.644423 4.909143 6.300923 2.168567 3.433561 7.952962 8.270074 7.676555 1.095665 2.187304 7.999673 7.241806 8.383771 4.609654 6.002980 4.680040 6.079954 2.476691 4.324704 7.484917 8.946605 8.208363 9.365448 8.420157 0.000000 6.245532 5.954141 5.415272 4.698785 3.952865 3.460475 7.751951 7.165086 6.256006 5.025382 3.433485 2.167738 8.508665 7.364770 6.407148 2.188026 1.095505 8.296798 8.061880 8.120530 6.166843 7.313968 6.238727 4.421979 4.328360 2.469289 8.267393 9.582914 8.472865 8.421287 6.891922 2.522244 0.000000 C17H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.18189999999993 AuxInfo=1/0/N:13,9,7,16,17,14,15,11,8,12,10,3,1,5,2,6,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3CC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12s16;s7;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6334568 0.4568737 0.2725796 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8418 LenP2D= 28169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.37D-05 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -656.264790913634 -656.367999621815 -0.103208708180 -656.521628131179 -0.153628509365 -656.517580992844 0.004047138336 -656.528869923347 -0.011288930503 -656.529560754492 -0.000690831145 -656.529569653420 -0.000008898928 -656.529574192963 -0.000004539542 -656.529640687005 -0.000066494042 -656.529640623648 0.000000063357 -656.529640907575 -0.000000283927 -656.529641025655 -0.000000118080 -656.529641039306 -0.000000013651 -656.529641039639 -0.000000000334 -656.529641039683 -0.000000000043 -656.529641039710 -0.000000000028 -656.529641040 16 6.529756831722e+02 -3.737795304402e+03 1.320765318777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389076. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.44D-15 1.00D-09 XBig12= 8.08D+02 1.88D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.44D-15 1.00D-09 XBig12= 1.29D+02 2.15D+00. 99 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 6.52D-01 8.58D-02. 99 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 2.18D-04 9.86D-04. 60 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 2.32D-08 1.11D-05. 8 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 3.24D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 8.44D-15 1.00D-09 XBig12= 4.78D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 466 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.270 -16.249 220.063 -4.796 -4.917 85.846 568.427 -51.695 449.202 -18.920 -17.363 136.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2372.800S 2017-09-14T12:45:21.000+02:00 -9.91372 -9.91351 -9.91330 -9.91258 -9.91171 -9.91036 -9.90343 -9.90326 -9.90313 -9.90297 -9.90210 -9.90190 -9.90082 -9.90049 -9.89766 -9.89073 -9.88573 -0.79951 -0.76691 -0.74517 -0.70551 -0.69775 -0.67493 -0.65600 -0.64864 -0.61811 -0.57373 -0.56477 -0.54025 -0.52964 -0.51676 -0.47781 -0.46390 -0.43162 -0.42310 -0.42100 -0.40520 -0.38762 -0.38255 -0.37364 -0.37244 -0.37018 -0.36479 -0.34839 -0.34379 -0.33600 -0.33315 -0.32270 -0.31385 -0.31273 -0.31029 -0.29607 -0.28172 -0.27254 -0.26328 -0.24885 -0.23003 -0.19944 -0.18539 -0.06502 -0.06096 -0.02632 0.00029 0.03346 0.08037 0.08781 0.09470 0.09760 0.10956 0.11648 0.12163 0.12803 0.13246 0.13565 0.14402 0.14513 0.15137 0.15541 0.16350 0.17188 0.17861 0.18593 0.19369 0.20333 0.20881 0.21441 0.21757 0.22975 0.23282 0.23964 0.24562 0.25791 0.26442 0.27031 0.27250 0.27700 0.28002 0.28809 0.29664 0.30776 0.31609 0.32393 0.32648 0.33533 0.34025 0.34470 0.35251 0.36039 0.36496 0.37542 0.37758 0.37917 0.38126 0.38478 0.38560 0.39353 0.39797 0.41353 0.42085 0.42311 0.42837 0.43071 0.43893 0.44193 0.44763 0.46193 0.48007 0.48388 0.49495 0.50077 0.52147 0.54449 0.54987 0.55663 0.56532 0.56929 0.58486 0.61391 0.61973 0.62734 0.64627 0.65174 0.65419 0.66860 0.67830 0.69402 0.73301 0.74664 0.82941 0.84289 0.87120 0.87946 0.90954 0.94651 0.95426 0.96839 0.97488 0.98519 0.99509 1.00673 1.01814 1.02204 1.03734 1.05953 1.06809 1.09168 1.11153 1.12558 1.13225 1.15474 1.16780 1.17921 1.20098 1.21759 1.21982 1.24754 1.25586 1.27762 1.30858 1.33053 1.39206 1.41473 1.43538 1.46083 1.52482 22.27408 22.46415 22.50901 22.57003 22.58988 22.59740 22.62389 22.63676 22.64821 22.66680 22.68547 22.70251 22.73097 22.76804 22.78302 22.80573 22.85207 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.132527 0.277205 0.042763 0.192117 0.302492 0.174958 -0.580459 -0.403411 -0.865732 -0.387752 -0.404797 -0.380006 -0.691532 -0.284972 -0.269837 -0.271531 -0.268950 0.218578 0.224202 0.239332 0.235884 0.242653 0.236165 0.225568 0.252554 0.225241 0.224294 0.217629 0.234780 0.226828 0.228475 0.226721 0.228012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C C C C C C C C C C C C 0.132527 0.277205 0.042763 0.192117 0.302492 0.174958 -0.137679 -0.164079 -0.151029 -0.162184 -0.152242 -0.154765 -0.014830 -0.058144 -0.041363 -0.044809 -0.040938 0.00000 9.57887131e-02 2.94198493e-01 1.46014973e-02 2.70269546e+02 -1.62492334e+01 2.20063251e+02 -4.79576063e+00 -4.91669771e+00 8.58463479e+01 -16.3580 -8.7748 -0.0003 -0.0002 0.0004 0.8816 57.2215 62.7116 94.2533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.1983 62.5811 94.2292 107.8093 143.9191 180.7360 203.0576 218.3918 257.4325 277.2554 319.4228 368.1364 406.1595 413.9623 425.4885 439.1211 445.8863 477.9483 547.2820 557.5501 575.2920 593.5571 615.9054 663.0828 675.7820 737.3544 759.2830 762.4361 768.5617 776.2859 815.2568 820.7675 872.3029 911.1353 918.0848 951.8030 957.8442 973.6132 985.5010 989.6447 991.4025 1033.1192 1038.3287 1047.8699 1061.7204 1071.0657 1090.8824 1097.8150 1109.9837 1167.0329 1184.8402 1186.5181 1239.7761 1254.7008 1266.7251 1286.4924 1308.0256 1325.1743 1354.7852 1385.0653 1392.7494 1394.3380 1404.2203 1435.7060 1440.7322 1448.2408 1470.2466 1472.6431 1479.7285 1486.5021 1493.0025 1522.9179 1540.0446 1580.4139 1597.7395 1616.4445 1618.2491 2976.5724 2978.2501 3012.9042 3044.3004 3051.2023 3074.9854 3082.7168 3115.7957 3126.2172 3127.6524 3140.3587 3145.2395 3156.7287 3163.1908 3169.2847 3172.0707 3.2871 2.9023 3.3982 3.2219 3.2299 1.1185 1.0586 3.3878 4.4374 3.8070 2.9664 4.0573 5.4240 4.2281 2.7332 3.1539 3.8521 3.9010 3.4218 3.2262 3.2885 4.2953 6.7042 4.3795 3.5438 2.1954 3.3270 1.9532 1.5997 1.6588 1.5950 1.7717 1.4156 2.9543 2.9456 1.4287 1.3767 2.0130 1.3496 1.3484 6.6800 1.7033 2.2834 2.1389 2.2429 1.9602 2.6858 1.6539 2.3014 1.3134 1.1537 1.1118 1.3748 1.5316 2.4725 1.5432 1.4870 2.4147 3.4275 1.3539 3.5085 1.3950 4.1238 2.3566 2.6096 2.7895 1.0459 1.2448 1.1051 1.0528 2.1534 1.3796 2.2259 7.6246 6.4965 5.7812 6.2641 1.0413 1.0351 1.0623 1.0968 1.0982 1.0998 1.1008 1.0933 1.0848 1.0853 1.0897 1.0898 1.0952 1.0922 1.0983 1.0976 0.0063 0.0067 0.0178 0.0221 0.0394 0.0215 0.0257 0.0952 0.1733 0.1724 0.1783 0.3240 0.5272 0.4269 0.2915 0.3583 0.4512 0.5250 0.6038 0.5909 0.6412 0.8916 1.4984 1.1345 0.9535 0.7033 1.1301 0.6690 0.5567 0.5890 0.6246 0.7032 0.6346 1.4450 1.4628 0.7626 0.7442 1.1243 0.7723 0.7781 3.8683 1.0711 1.4504 1.3837 1.4896 1.3249 1.8831 1.1744 1.6706 1.0539 0.9543 0.9222 1.2450 1.4207 2.3375 1.5048 1.4990 2.4984 3.7066 1.5303 4.0097 1.5979 4.7909 2.8619 3.1914 3.4472 1.3321 1.5906 1.4256 1.3707 2.8281 1.8851 3.1104 11.2205 9.7710 8.9001 9.6649 5.4356 5.4095 5.6817 5.9890 6.0241 6.1269 6.1635 6.2536 6.2467 6.2551 6.3316 6.3518 6.4303 6.4386 6.4999 6.5070 0.0666 0.0129 0.0542 1.3833 2.3357 0.6503 0.0896 0.5985 0.3789 0.0887 0.8196 1.2357 1.1304 0.8771 1.3460 4.0644 0.6656 0.4417 2.5733 0.1176 0.3986 0.1711 4.1084 0.2541 1.7844 59.2416 5.5603 4.9515 100.3120 15.7968 0.6063 1.0384 0.0868 1.0562 3.6089 0.0462 1.9675 6.4050 0.0954 0.0446 2.2901 7.3430 12.0461 6.2222 6.3019 2.9520 1.8422 0.4332 2.0515 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